ChemSpider 2D Image | 2-Propyn-1-yl [1-(3,4-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]carbamate | C16H12Cl2N2O3

2-Propyn-1-yl [1-(3,4-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]carbamate

  • Molecular FormulaC16H12Cl2N2O3
  • Average mass351.184 Da
  • Monoisotopic mass350.022491 Da
  • ChemSpider ID3036461

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1-(3,4-Dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]carbamate de 2-propyn-1-yle [French] [ACD/IUPAC Name]
2-Propin-1-yl-[1-(3,4-dichlorbenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]carbamat [German] [ACD/IUPAC Name]
2-Propyn-1-yl [1-(3,4-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]carbamate [ACD/IUPAC Name]
Carbamic acid, N-[1-[(3,4-dichlorophenyl)methyl]-1,2-dihydro-2-oxo-3-pyridinyl]-, 2-propyn-1-yl ester [ACD/Index Name]
2-propynyl N-[1-(3,4-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]carbamate
338755-62-7 [RN]
MFCD00140023 [MDL number]
prop-2-yn-1-yl N-{1-[(3,4-dichlorophenyl)methyl]-2-oxo-1,2-dihydropyridin-3-yl}carbamate
prop-2-yn-1-yl N-{1-[(3,4-dichlorophenyl)methyl]-2-oxopyridin-3-yl}carbamate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_000222 [DBID]
CDS1_001198 [DBID]
DivK1c_002238 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 525.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.7±30.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 87.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.33
    ACD/KOC (pH 5.5): 873.50
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 74.46
    ACD/KOC (pH 7.4): 720.01
    Polar Surface Area: 59 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 63.4±5.0 dyne/cm
    Molar Volume: 242.9±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.95
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.116 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.797E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -9.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5052
   Biowin2 (Non-Linear Model)     :   0.0904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9090  (months      )
   Biowin4 (Primary Survey Model) :   3.4094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2002
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0245
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9477 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.215 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.813000 E-17 cm3/molecule-sec
      Half-Life =     1.410 Days (at 7E11 mol/cm3)
      Half-Life =     33.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.851E+004
      Log Koc:  4.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.447E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.331  hours  
  Kb Half-Life at pH 7:      13.307  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.681 (BCF = 47.92)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.836E+007  hours   (2.432E+006 days)
    Half-Life from Model Lake : 6.367E+008  hours   (2.653E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000978        3.92         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.322           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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